2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 541960
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1c([nH]nc1C)SCC(=O)N1C(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1CCc1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N4OS/c1-13-18-17(20-19-13)23-12-16(22)21-11-5-8-15(21)10-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,18,19,20)
• InChIKey: AYXQFLLVQAQZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 3-methyl-5-({2-oxo-2-[2-(2-phenylethyl)pyrrolidin-1-yl]ethyl}thio)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.209721
• LogD (pH = 7.4): 3.16136
• Log P: 3.2103891
• Molar Refractivity: 94.8037 cm^3
• Polarizability: 35.893684 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.13
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6